4-ethynyl-1-fluoro-2-methoxybenzene
CAS No.：
Cat. No.: SC24537
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Product Name :4-ethynyl-1-fluoro-2-methoxybenzene
Cat. No.: :SC24537
Purity / Specification :—
CAS No. :1600425-77-1
MDL No. :MFCD28149929
Molecular Formula :C9H7FO
LogP :2.20
Molecular Weight :150.15
TPSA :9.2
Category :Building Blocks
HSN Code :—
SMILES Code :C#Cc1ccc(F)c(OC)c1
Melting Point :—
InChI Key : :JAILRMQALLZIEY-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 150.2 Da
LogP ≤ 5✓ 2.20
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i60/100
Moderate — typical building block
Predicted LogP
i2.20log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 9.2Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.